REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dtm_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGD TYLDWFLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.280 176.300 -0.034 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 V N 1.261 121.138 119.914 -0.061 0.000 2.432 2 V HA 0.467 4.587 4.120 -0.001 0.000 0.275 2 V C -0.142 175.911 176.094 -0.069 0.000 1.043 2 V CA -0.646 61.596 62.300 -0.097 0.000 0.925 2 V CB 1.062 32.783 31.823 -0.169 0.000 0.985 2 V HN 0.446 nan 8.190 nan 0.000 0.466 3 L N 6.615 127.811 121.223 -0.045 0.000 2.295 3 L HA 0.633 4.973 4.340 -0.001 0.000 0.285 3 L C -0.293 176.569 176.870 -0.013 0.000 1.035 3 L CA -0.022 54.809 54.840 -0.016 0.000 0.806 3 L CB 1.392 43.452 42.059 0.001 0.000 1.214 3 L HN 0.518 nan 8.230 nan 0.000 0.426 4 M N 4.476 124.078 119.600 0.003 0.000 2.114 4 M HA 0.369 4.849 4.480 -0.001 0.000 0.332 4 M C -0.540 175.792 176.300 0.054 0.000 1.014 4 M CA -0.198 55.110 55.300 0.013 0.000 0.956 4 M CB 1.035 33.628 32.600 -0.011 0.000 1.551 4 M HN 0.574 nan 8.290 nan 0.000 0.427 5 T N 3.468 118.059 114.554 0.062 0.000 2.771 5 T HA 0.480 4.830 4.350 -0.001 0.000 0.281 5 T C -0.063 174.696 174.700 0.099 0.000 0.982 5 T CA -0.531 61.614 62.100 0.074 0.000 0.978 5 T CB 1.662 70.566 68.868 0.061 0.000 0.930 5 T HN 0.502 nan 8.240 nan 0.000 0.447 6 Q N 1.765 121.630 119.800 0.108 0.000 2.309 6 Q HA 0.655 4.994 4.340 -0.001 0.000 0.264 6 Q C -0.421 175.647 176.000 0.114 0.000 1.008 6 Q CA -0.799 55.088 55.803 0.140 0.000 0.853 6 Q CB 1.897 30.731 28.738 0.160 0.000 1.314 6 Q HN 0.827 nan 8.270 nan 0.000 0.448 7 T N -0.497 114.131 114.554 0.123 0.000 2.933 7 T HA 0.617 4.967 4.350 -0.001 0.000 0.305 7 T C -2.821 171.929 174.700 0.082 0.000 1.092 7 T CA -1.795 60.357 62.100 0.086 0.000 1.008 7 T CB 1.984 70.892 68.868 0.068 0.000 1.102 7 T HN 0.284 nan 8.240 nan 0.000 0.469 8 P HA 0.367 nan 4.420 nan 0.000 0.277 8 P C 0.617 177.946 177.300 0.048 0.000 1.271 8 P CA -0.795 62.331 63.100 0.043 0.000 0.795 8 P CB 1.308 33.025 31.700 0.028 0.000 1.101 9 L N -1.157 120.089 121.223 0.038 0.000 2.341 9 L HA 0.091 4.431 4.340 -0.001 0.000 0.214 9 L C 1.457 178.345 176.870 0.031 0.000 1.115 9 L CA 1.061 55.922 54.840 0.035 0.000 0.820 9 L CB -0.164 41.911 42.059 0.028 0.000 0.944 9 L HN 0.384 nan 8.230 nan 0.000 0.452 10 S N -0.377 115.342 115.700 0.031 0.000 2.549 10 S HA 0.674 5.143 4.470 -0.001 0.000 0.280 10 S C -1.485 173.136 174.600 0.035 0.000 1.109 10 S CA -0.497 57.724 58.200 0.036 0.000 0.905 10 S CB 1.863 65.080 63.200 0.028 0.000 1.081 10 S HN -0.010 nan 8.310 nan 0.000 0.477 11 L N 4.976 126.226 121.223 0.044 0.000 2.611 11 L HA 0.593 4.932 4.340 -0.001 0.000 0.263 11 L C -2.913 173.985 176.870 0.046 0.000 0.969 11 L CA -1.171 53.688 54.840 0.032 0.000 0.894 11 L CB 1.953 44.016 42.059 0.007 0.000 1.229 11 L HN 0.396 nan 8.230 nan 0.000 0.416 12 P HA 0.587 nan 4.420 nan 0.000 0.279 12 P C -1.367 175.963 177.300 0.050 0.000 1.239 12 P CA -0.294 62.853 63.100 0.079 0.000 0.789 12 P CB 1.574 33.327 31.700 0.089 0.000 0.933 13 V N 0.940 120.885 119.914 0.052 0.000 3.077 13 V HA 0.372 4.491 4.120 -0.001 0.000 0.299 13 V C -0.314 175.789 176.094 0.015 0.000 1.276 13 V CA -0.655 61.657 62.300 0.019 0.000 0.993 13 V CB 2.140 33.957 31.823 -0.010 0.000 1.076 13 V HN 0.466 nan 8.190 nan 0.000 0.434 14 S N 1.811 117.511 115.700 -0.000 0.000 2.654 14 S HA 0.748 5.217 4.470 -0.001 0.000 0.283 14 S C -0.497 174.087 174.600 -0.027 0.000 1.180 14 S CA -0.528 57.665 58.200 -0.013 0.000 1.021 14 S CB 0.839 64.034 63.200 -0.008 0.000 1.018 14 S HN 0.486 nan 8.310 nan 0.000 0.532 15 L N 3.575 124.778 121.223 -0.034 0.000 2.540 15 L HA 0.319 4.658 4.340 -0.001 0.000 0.276 15 L C 1.728 178.576 176.870 -0.037 0.000 1.212 15 L CA 1.631 56.449 54.840 -0.037 0.000 0.893 15 L CB -0.274 41.762 42.059 -0.038 0.000 1.138 15 L HN 1.025 nan 8.230 nan 0.000 0.491 16 G N 1.018 109.791 108.800 -0.045 0.000 2.299 16 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.237 16 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.237 16 G C 0.323 175.190 174.900 -0.054 0.000 1.027 16 G CA 0.054 45.125 45.100 -0.048 0.000 0.619 16 G HN 0.573 nan 8.290 nan 0.000 0.513 17 D N 0.659 121.029 120.400 -0.050 0.000 2.398 17 D HA 0.482 5.122 4.640 -0.001 0.000 0.247 17 D C 0.673 176.929 176.300 -0.073 0.000 1.227 17 D CA 0.081 54.049 54.000 -0.052 0.000 0.980 17 D CB 0.494 41.270 40.800 -0.039 0.000 1.106 17 D HN 0.534 nan 8.370 nan 0.000 0.493 18 Q N -0.258 119.497 119.800 -0.075 0.000 2.230 18 Q HA 0.583 4.923 4.340 -0.001 0.000 0.253 18 Q C -1.586 174.354 176.000 -0.100 0.000 0.919 18 Q CA -0.874 54.869 55.803 -0.099 0.000 0.908 18 Q CB 1.352 30.035 28.738 -0.092 0.000 1.245 18 Q HN 0.452 nan 8.270 nan 0.000 0.437 19 A N 2.367 125.106 122.820 -0.135 0.000 2.342 19 A HA 0.618 4.938 4.320 -0.001 0.000 0.323 19 A C -1.034 176.450 177.584 -0.167 0.000 1.125 19 A CA -0.526 51.425 52.037 -0.144 0.000 0.785 19 A CB 1.882 20.775 19.000 -0.179 0.000 1.221 19 A HN 0.609 nan 8.150 nan 0.000 0.463 20 S N 2.077 117.693 115.700 -0.139 0.000 2.594 20 S HA 0.742 5.211 4.470 -0.001 0.000 0.296 20 S C -0.997 173.531 174.600 -0.119 0.000 1.124 20 S CA -0.489 57.630 58.200 -0.135 0.000 1.011 20 S CB 0.283 63.432 63.200 -0.084 0.000 1.016 20 S HN 0.553 nan 8.310 nan 0.000 0.485 21 I N 3.366 123.844 120.570 -0.152 0.000 2.498 21 I HA 0.417 4.587 4.170 -0.001 0.000 0.290 21 I C -0.226 175.936 176.117 0.075 0.000 1.032 21 I CA -0.603 60.662 61.300 -0.058 0.000 1.073 21 I CB 2.471 40.402 38.000 -0.114 0.000 1.251 21 I HN 0.504 nan 8.210 nan 0.000 0.426 22 S N 3.816 119.628 115.700 0.187 0.000 2.537 22 S HA 0.546 5.016 4.470 -0.001 0.000 0.301 22 S C -1.004 173.820 174.600 0.373 0.000 1.092 22 S CA -0.588 57.774 58.200 0.270 0.000 1.048 22 S CB 2.022 65.313 63.200 0.150 0.000 1.053 22 S HN 0.723 nan 8.310 nan 0.000 0.501 23 c N 3.225 122.072 118.600 0.411 0.000 2.481 23 c HA 0.751 5.321 4.570 -0.001 0.000 0.324 23 c C -0.540 173.714 174.090 0.272 0.000 1.170 23 c CA -0.609 55.898 56.329 0.296 0.000 1.361 23 c CB 0.534 43.149 42.510 0.174 0.000 1.977 23 c HN 1.053 nan 8.230 nan 0.000 0.459 24 R N 3.952 124.558 120.500 0.177 0.000 2.534 24 R HA 0.717 5.057 4.340 -0.001 0.000 0.301 24 R C -0.202 176.168 176.300 0.117 0.000 0.961 24 R CA -0.023 56.165 56.100 0.147 0.000 0.871 24 R CB 1.761 32.113 30.300 0.086 0.000 1.170 24 R HN 0.910 nan 8.270 nan 0.000 0.446 25 S N 1.616 117.395 115.700 0.131 0.000 2.722 25 S HA 0.205 4.675 4.470 -0.001 0.000 0.292 25 S C 0.874 175.491 174.600 0.028 0.000 1.135 25 S CA -0.342 57.896 58.200 0.064 0.000 1.003 25 S CB 1.765 65.007 63.200 0.070 0.000 1.067 25 S HN 0.735 nan 8.310 nan 0.000 0.546 26 S N 0.448 116.144 115.700 -0.007 0.000 2.446 26 S HA 0.047 4.516 4.470 -0.001 0.000 0.225 26 S C 1.301 175.885 174.600 -0.027 0.000 1.016 26 S CA 0.605 58.797 58.200 -0.015 0.000 0.943 26 S CB -0.498 62.688 63.200 -0.022 0.000 0.786 26 S HN 0.596 nan 8.310 nan 0.000 0.508 27 S N 1.801 117.545 115.700 0.074 0.000 2.613 27 S HA 0.148 4.618 4.470 -0.001 0.000 0.235 27 S C 1.615 176.247 174.600 0.053 0.000 1.073 27 S CA 0.125 58.353 58.200 0.047 0.000 0.899 27 S CB -0.196 63.018 63.200 0.024 0.000 0.818 27 S HN 0.849 nan 8.310 nan 0.000 0.484 28 N N 1.447 120.192 118.700 0.075 0.000 2.083 28 N HA 0.161 4.901 4.740 -0.001 0.000 0.190 28 N C 1.172 176.708 175.510 0.043 0.000 1.047 28 N CA 1.080 54.167 53.050 0.062 0.000 0.845 28 N CB -0.126 38.412 38.487 0.085 0.000 1.025 28 N HN 0.373 nan 8.380 nan 0.000 0.428 29 G N -0.320 108.501 108.800 0.035 0.000 4.254 29 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.221 29 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.221 29 G C -1.537 173.351 174.900 -0.019 0.000 0.838 29 G CA -0.454 44.654 45.100 0.015 0.000 1.093 29 G HN 0.266 nan 8.290 nan 0.000 0.761 30 D N 0.554 120.915 120.400 -0.065 0.000 2.340 30 D HA 0.680 5.319 4.640 -0.001 0.000 0.240 30 D C -0.339 175.788 176.300 -0.288 0.000 1.001 30 D CA 0.004 53.878 54.000 -0.209 0.000 0.888 30 D CB 1.692 42.277 40.800 -0.359 0.000 1.310 30 D HN -0.065 nan 8.370 nan 0.000 0.474 31 T N 1.785 116.173 114.554 -0.278 0.000 2.756 31 T HA 0.210 4.559 4.350 -0.001 0.000 0.290 31 T C -0.396 174.111 174.700 -0.321 0.000 0.985 31 T CA -0.350 61.644 62.100 -0.177 0.000 0.955 31 T CB 0.123 69.006 68.868 0.025 0.000 0.930 31 T HN 0.185 nan 8.240 nan 0.000 0.451 32 Y N 3.214 123.498 120.300 -0.027 0.000 2.826 32 Y HA 0.412 4.962 4.550 -0.001 0.000 0.371 32 Y C 0.132 175.950 175.900 -0.137 0.000 1.252 32 Y CA -0.812 57.267 58.100 -0.035 0.000 1.813 32 Y CB -0.153 38.302 38.460 -0.008 0.000 1.913 32 Y HN 0.474 nan 8.280 nan 0.000 0.447 33 L N 1.929 123.062 121.223 -0.150 0.000 2.282 33 L HA 0.527 4.867 4.340 -0.001 0.000 0.288 33 L C -0.960 175.813 176.870 -0.162 0.000 1.033 33 L CA -0.292 54.349 54.840 -0.331 0.000 0.807 33 L CB 0.646 42.208 42.059 -0.827 0.000 1.209 33 L HN 0.187 nan 8.230 nan 0.000 0.423 34 D N 3.309 123.651 120.400 -0.097 0.000 2.350 34 D HA 0.425 5.064 4.640 -0.001 0.000 0.238 34 D C -1.519 174.646 176.300 -0.225 0.000 0.989 34 D CA 0.093 54.058 54.000 -0.058 0.000 0.921 34 D CB 1.404 42.196 40.800 -0.014 0.000 1.297 34 D HN 0.376 nan 8.370 nan 0.000 0.490 35 W N 0.450 121.700 121.300 -0.084 0.000 2.702 35 W HA 0.536 5.195 4.660 -0.001 0.000 0.331 35 W C -0.766 175.651 176.519 -0.170 0.000 1.049 35 W CA -0.674 56.705 57.345 0.057 0.000 1.230 35 W CB 1.131 30.660 29.460 0.116 0.000 1.408 35 W HN 0.116 nan 8.180 nan 0.000 0.492 36 F N 3.080 123.260 119.950 0.382 0.000 2.577 36 F HA 0.643 5.169 4.527 -0.001 0.000 0.318 36 F C -0.559 175.340 175.800 0.166 0.000 1.065 36 F CA -1.317 56.801 58.000 0.196 0.000 0.929 36 F CB 1.566 40.645 39.000 0.132 0.000 1.237 36 F HN -0.008 nan 8.300 nan 0.000 0.468 37 L N 2.367 123.682 121.223 0.153 0.000 2.356 37 L HA 0.515 4.855 4.340 -0.001 0.000 0.277 37 L C -1.028 175.819 176.870 -0.037 0.000 0.996 37 L CA -0.363 54.370 54.840 -0.178 0.000 0.822 37 L CB 1.838 43.616 42.059 -0.468 0.000 1.256 37 L HN 0.705 nan 8.230 nan 0.000 0.413 38 Q N 4.496 124.297 119.800 0.001 0.000 2.413 38 Q HA 0.395 4.735 4.340 -0.001 0.000 0.258 38 Q C -1.032 174.968 176.000 -0.000 0.000 1.037 38 Q CA -0.586 55.238 55.803 0.035 0.000 0.764 38 Q CB 0.884 29.701 28.738 0.132 0.000 1.217 38 Q HN 0.668 nan 8.270 nan 0.000 0.490 39 K N 3.969 124.356 120.400 -0.022 0.000 2.258 39 K HA 0.254 4.574 4.320 -0.001 0.000 0.264 39 K C -2.199 174.402 176.600 0.002 0.000 1.007 39 K CA -1.546 54.734 56.287 -0.011 0.000 0.941 39 K CB 0.324 32.819 32.500 -0.009 0.000 0.966 39 K HN 0.511 nan 8.250 nan 0.000 0.480 40 P HA -0.150 nan 4.420 nan 0.000 0.264 40 P C 0.607 177.906 177.300 -0.002 0.000 1.183 40 P CA 0.871 63.975 63.100 0.007 0.000 0.763 40 P CB 0.517 32.218 31.700 0.003 0.000 0.807 41 G N 1.855 110.653 108.800 -0.002 0.000 2.245 41 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.264 41 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.264 41 G C 0.276 175.167 174.900 -0.016 0.000 0.985 41 G CA 0.310 45.404 45.100 -0.010 0.000 0.625 41 G HN 0.633 nan 8.290 nan 0.000 0.536 42 Q N 0.048 119.839 119.800 -0.016 0.000 2.199 42 Q HA 0.655 4.995 4.340 -0.001 0.000 0.205 42 Q C 0.545 176.522 176.000 -0.037 0.000 1.001 42 Q CA -0.053 55.737 55.803 -0.023 0.000 1.019 42 Q CB 1.253 29.981 28.738 -0.016 0.000 1.132 42 Q HN 0.574 nan 8.270 nan 0.000 0.530 43 S N -0.393 115.279 115.700 -0.047 0.000 2.638 43 S HA 0.592 5.061 4.470 -0.001 0.000 0.298 43 S C -2.580 171.975 174.600 -0.074 0.000 1.111 43 S CA -1.543 56.609 58.200 -0.080 0.000 1.027 43 S CB 1.082 64.231 63.200 -0.084 0.000 1.064 43 S HN 0.233 nan 8.310 nan 0.000 0.525 44 P HA 0.238 nan 4.420 nan 0.000 0.267 44 P C -0.929 176.386 177.300 0.025 0.000 1.201 44 P CA -0.108 62.941 63.100 -0.084 0.000 0.775 44 P CB 0.257 31.772 31.700 -0.308 0.000 0.854 45 K N 1.498 121.988 120.400 0.150 0.000 2.535 45 K HA 0.317 4.637 4.320 -0.001 0.000 0.250 45 K C -1.110 175.555 176.600 0.108 0.000 0.948 45 K CA -1.068 55.294 56.287 0.126 0.000 0.796 45 K CB 1.598 34.120 32.500 0.037 0.000 1.216 45 K HN 0.227 nan 8.250 nan 0.000 0.432 46 L N 4.453 125.622 121.223 -0.090 0.000 2.559 46 L HA -0.009 4.330 4.340 -0.001 0.000 0.274 46 L C 0.192 176.887 176.870 -0.293 0.000 1.205 46 L CA 0.884 55.392 54.840 -0.552 0.000 0.907 46 L CB 0.051 41.591 42.059 -0.865 0.000 1.153 46 L HN 0.776 nan 8.230 nan 0.000 0.490 47 L N 5.068 126.163 121.223 -0.213 0.000 2.519 47 L HA 0.339 4.678 4.340 -0.001 0.000 0.194 47 L C 0.281 177.172 176.870 0.035 0.000 1.072 47 L CA 0.080 54.866 54.840 -0.090 0.000 0.845 47 L CB 0.170 42.138 42.059 -0.152 0.000 1.138 47 L HN 0.444 nan 8.230 nan 0.000 0.487 48 I N -0.610 119.993 120.570 0.056 0.000 2.647 48 I HA 0.284 4.453 4.170 -0.001 0.000 0.295 48 I C -1.395 174.785 176.117 0.106 0.000 1.078 48 I CA -0.874 60.482 61.300 0.095 0.000 1.048 48 I CB 2.406 40.503 38.000 0.161 0.000 1.239 48 I HN -0.005 nan 8.210 nan 0.000 0.421 49 Y N 2.241 122.578 120.300 0.061 0.000 2.581 49 Y HA 0.496 5.046 4.550 -0.000 0.000 0.345 49 Y C 0.166 176.111 175.900 0.074 0.000 1.036 49 Y CA -1.939 56.181 58.100 0.034 0.000 1.042 49 Y CB 1.111 39.581 38.460 0.016 0.000 1.289 49 Y HN 0.620 nan 8.280 nan 0.000 0.471 50 K N 2.187 122.707 120.400 0.201 0.000 3.148 50 K HA -0.250 4.070 4.320 -0.001 0.000 0.267 50 K C -0.014 176.568 176.600 -0.030 0.000 0.996 50 K CA 0.977 57.295 56.287 0.052 0.000 0.737 50 K CB -1.097 31.469 32.500 0.109 0.000 1.308 50 K HN 1.050 nan 8.250 nan 0.000 0.470 51 V N -3.552 116.374 119.914 0.020 0.000 0.473 51 V HA -0.477 3.643 4.120 -0.001 0.000 0.092 51 V C 1.022 177.194 176.094 0.130 0.000 2.433 51 V CA 2.690 65.064 62.300 0.123 0.000 3.661 51 V CB -1.602 30.314 31.823 0.155 0.000 0.941 51 V HN 0.849 nan 8.190 nan 0.000 0.987 52 S N -1.346 114.355 115.700 0.003 0.000 2.787 52 S HA 0.293 4.763 4.470 -0.001 0.000 0.255 52 S C -0.023 174.502 174.600 -0.125 0.000 1.051 52 S CA 0.284 58.471 58.200 -0.022 0.000 1.124 52 S CB 0.159 63.359 63.200 0.001 0.000 1.104 52 S HN 0.747 nan 8.310 nan 0.000 0.623 53 N N 2.628 121.132 118.700 -0.327 0.000 2.422 53 N HA 0.368 5.108 4.740 -0.001 0.000 0.264 53 N C -0.472 174.770 175.510 -0.447 0.000 1.063 53 N CA -0.409 52.345 53.050 -0.492 0.000 0.959 53 N CB 0.567 38.507 38.487 -0.912 0.000 1.087 53 N HN 0.245 nan 8.380 nan 0.000 0.483 54 R N 1.322 121.746 120.500 -0.127 0.000 2.543 54 R HA 0.198 4.538 4.340 -0.001 0.000 0.277 54 R C -0.314 176.113 176.300 0.212 0.000 1.074 54 R CA -0.401 55.725 56.100 0.043 0.000 1.076 54 R CB 0.457 30.799 30.300 0.071 0.000 0.993 54 R HN 0.457 nan 8.270 nan 0.000 0.459 55 F N 1.486 121.515 119.950 0.132 0.000 2.380 55 F HA 0.103 4.630 4.527 -0.001 0.000 0.325 55 F C 0.435 176.294 175.800 0.099 0.000 1.136 55 F CA -0.731 57.387 58.000 0.197 0.000 1.171 55 F CB 0.949 40.020 39.000 0.119 0.000 1.230 55 F HN 0.602 nan 8.300 nan 0.000 0.554 56 S N 2.541 117.746 115.700 -0.826 0.000 2.575 56 S HA 0.353 4.822 4.470 -0.001 0.000 0.295 56 S C 0.931 175.323 174.600 -0.347 0.000 1.267 56 S CA 0.036 57.897 58.200 -0.564 0.000 1.074 56 S CB 0.019 62.814 63.200 -0.675 0.000 0.829 56 S HN 1.957 nan 8.310 nan 0.000 0.497 57 G N 1.406 110.123 108.800 -0.138 0.000 2.176 57 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.253 57 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.253 57 G C -0.009 174.906 174.900 0.024 0.000 0.979 57 G CA -0.085 44.989 45.100 -0.043 0.000 0.641 57 G HN 1.301 nan 8.290 nan 0.000 0.530 58 V N 2.155 122.093 119.914 0.040 0.000 2.383 58 V HA 0.458 4.578 4.120 -0.001 0.000 0.275 58 V C -1.086 175.102 176.094 0.157 0.000 1.036 58 V CA -1.487 60.864 62.300 0.085 0.000 0.889 58 V CB 1.318 33.174 31.823 0.056 0.000 0.985 58 V HN 0.140 nan 8.190 nan 0.000 0.459 59 P HA 0.069 nan 4.420 nan 0.000 0.271 59 P C 0.274 177.699 177.300 0.208 0.000 1.238 59 P CA -0.178 63.048 63.100 0.210 0.000 0.794 59 P CB 0.456 32.287 31.700 0.218 0.000 0.959 60 D N -0.697 119.763 120.400 0.101 0.000 2.363 60 D HA -0.093 4.547 4.640 -0.001 0.000 0.226 60 D C 1.132 177.442 176.300 0.018 0.000 1.020 60 D CA 0.617 54.656 54.000 0.064 0.000 0.892 60 D CB -0.366 40.450 40.800 0.026 0.000 0.900 60 D HN 0.216 nan 8.370 nan 0.000 0.531 61 R N -0.477 120.003 120.500 -0.033 0.000 2.193 61 R HA 0.014 4.354 4.340 -0.001 0.000 0.229 61 R C -0.098 176.005 176.300 -0.327 0.000 1.110 61 R CA 0.470 56.438 56.100 -0.220 0.000 0.988 61 R CB -0.343 29.743 30.300 -0.357 0.000 0.871 61 R HN 0.228 nan 8.270 nan 0.000 0.458 62 F N 0.912 120.852 119.950 -0.016 0.000 2.408 62 F HA 0.219 4.746 4.527 -0.000 0.000 0.344 62 F C 0.548 176.318 175.800 -0.050 0.000 1.112 62 F CA -0.552 57.429 58.000 -0.032 0.000 1.096 62 F CB 1.584 40.591 39.000 0.013 0.000 1.129 62 F HN -0.129 nan 8.300 nan 0.000 0.486 63 S N 1.426 117.167 115.700 0.068 0.000 2.556 63 S HA 0.931 5.401 4.470 -0.001 0.000 0.271 63 S C -0.732 173.840 174.600 -0.046 0.000 1.135 63 S CA -0.813 57.394 58.200 0.011 0.000 0.858 63 S CB 1.788 64.978 63.200 -0.017 0.000 1.114 63 S HN 0.934 nan 8.310 nan 0.000 0.468 64 G N 0.327 109.120 108.800 -0.012 0.000 2.519 64 G HA2 0.801 4.761 3.960 -0.001 0.000 0.307 64 G HA3 0.801 4.761 3.960 -0.001 0.000 0.307 64 G C -0.711 174.240 174.900 0.084 0.000 1.266 64 G CA -0.387 44.724 45.100 0.018 0.000 0.970 64 G HN 1.723 nan 8.290 nan 0.000 0.481 65 S N -1.079 114.713 115.700 0.152 0.000 2.661 65 S HA 0.953 5.422 4.470 -0.001 0.000 0.268 65 S C -0.163 174.560 174.600 0.206 0.000 1.162 65 S CA 0.072 58.355 58.200 0.138 0.000 0.817 65 S CB 1.516 64.748 63.200 0.053 0.000 1.141 65 S HN 2.657 nan 8.310 nan 0.000 0.477 66 G N -0.255 108.592 108.800 0.078 0.000 2.340 66 G HA2 0.503 4.462 3.960 -0.001 0.000 0.527 66 G HA3 0.503 4.462 3.960 -0.001 0.000 0.527 66 G C -0.783 173.978 174.900 -0.231 0.000 1.381 66 G CA 0.131 45.153 45.100 -0.130 0.000 1.001 66 G HN 2.397 nan 8.290 nan 0.000 0.626 67 S N -1.047 114.344 115.700 -0.516 0.000 2.580 67 S HA 0.917 5.387 4.470 -0.001 0.000 0.281 67 S C 0.803 175.185 174.600 -0.364 0.000 1.129 67 S CA 0.717 58.726 58.200 -0.318 0.000 0.862 67 S CB 1.292 64.420 63.200 -0.120 0.000 1.090 67 S HN 3.117 nan 8.310 nan 0.000 0.451 68 G N 2.054 110.746 108.800 -0.181 0.000 2.779 68 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.284 68 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.284 68 G C 0.811 175.650 174.900 -0.102 0.000 1.326 68 G CA 1.162 46.197 45.100 -0.108 0.000 0.983 68 G HN 2.300 nan 8.290 nan 0.000 0.555 69 T N -2.112 112.346 114.554 -0.160 0.000 3.004 69 T HA 0.450 4.799 4.350 -0.001 0.000 0.266 69 T C -0.034 174.588 174.700 -0.129 0.000 0.986 69 T CA 1.076 63.156 62.100 -0.034 0.000 0.902 69 T CB 0.707 69.581 68.868 0.011 0.000 1.118 69 T HN 0.382 nan 8.240 nan 0.000 0.522 70 D N 1.361 121.527 120.400 -0.389 0.000 2.329 70 D HA 0.600 5.240 4.640 -0.001 0.000 0.232 70 D C -1.183 174.764 176.300 -0.588 0.000 1.088 70 D CA -0.288 53.535 54.000 -0.295 0.000 0.835 70 D CB 0.738 41.440 40.800 -0.164 0.000 1.078 70 D HN 0.266 nan 8.370 nan 0.000 0.495 71 F N 0.459 120.494 119.950 0.142 0.000 2.563 71 F HA 0.543 5.070 4.527 -0.000 0.000 0.316 71 F C 0.521 176.524 175.800 0.339 0.000 1.076 71 F CA -0.693 57.448 58.000 0.236 0.000 0.921 71 F CB 2.223 41.384 39.000 0.268 0.000 1.209 71 F HN -0.068 nan 8.300 nan 0.000 0.462 72 T N 3.219 118.030 114.554 0.427 0.000 2.893 72 T HA 0.583 4.932 4.350 -0.001 0.000 0.293 72 T C -1.745 172.901 174.700 -0.089 0.000 1.027 72 T CA -0.526 61.687 62.100 0.188 0.000 0.988 72 T CB 1.923 70.827 68.868 0.060 0.000 1.043 72 T HN 0.439 nan 8.240 nan 0.000 0.461 73 L N 2.843 123.760 121.223 -0.510 0.000 2.325 73 L HA 0.658 4.997 4.340 -0.001 0.000 0.281 73 L C -0.863 175.752 176.870 -0.425 0.000 1.004 73 L CA -0.320 54.045 54.840 -0.792 0.000 0.823 73 L CB 0.907 41.990 42.059 -1.627 0.000 1.236 73 L HN 0.479 nan 8.230 nan 0.000 0.415 74 K N 6.114 126.351 120.400 -0.271 0.000 2.292 74 K HA 0.596 4.916 4.320 -0.001 0.000 0.257 74 K C -1.206 175.273 176.600 -0.201 0.000 0.940 74 K CA -0.526 55.638 56.287 -0.205 0.000 0.811 74 K CB 2.025 34.440 32.500 -0.141 0.000 1.120 74 K HN 0.583 nan 8.250 nan 0.000 0.428 75 I N 2.348 122.772 120.570 -0.243 0.000 2.390 75 I HA 0.145 4.314 4.170 -0.001 0.000 0.283 75 I C -0.330 175.614 176.117 -0.289 0.000 1.016 75 I CA -0.385 60.709 61.300 -0.343 0.000 1.151 75 I CB 1.700 39.501 38.000 -0.331 0.000 1.293 75 I HN 0.441 nan 8.210 nan 0.000 0.458 76 S N 5.037 120.563 115.700 -0.291 0.000 2.562 76 S HA 0.438 4.907 4.470 -0.001 0.000 0.275 76 S C 0.050 174.527 174.600 -0.204 0.000 1.281 76 S CA -0.592 57.487 58.200 -0.201 0.000 1.045 76 S CB 0.785 63.890 63.200 -0.157 0.000 0.962 76 S HN 0.591 nan 8.310 nan 0.000 0.503 77 R N 0.407 120.823 120.500 -0.141 0.000 2.877 77 R HA -0.117 4.222 4.340 -0.001 0.000 0.275 77 R C -0.865 175.358 176.300 -0.128 0.000 0.924 77 R CA 0.010 56.041 56.100 -0.114 0.000 0.715 77 R CB -2.162 28.079 30.300 -0.098 0.000 1.761 77 R HN 0.381 nan 8.270 nan 0.000 0.498 78 V N 2.122 121.970 119.914 -0.111 0.000 2.585 78 V HA 0.012 4.131 4.120 -0.001 0.000 0.296 78 V C 1.104 177.168 176.094 -0.050 0.000 1.035 78 V CA 0.508 62.755 62.300 -0.089 0.000 1.084 78 V CB 0.947 32.732 31.823 -0.064 0.000 0.953 78 V HN 0.420 nan 8.190 nan 0.000 0.483 79 E N 2.749 122.934 120.200 -0.025 0.000 2.207 79 E HA 0.558 4.908 4.350 -0.001 0.000 0.270 79 E C 0.913 177.525 176.600 0.020 0.000 0.927 79 E CA -0.274 56.124 56.400 -0.003 0.000 0.799 79 E CB 1.728 31.433 29.700 0.009 0.000 1.172 79 E HN 0.682 nan 8.360 nan 0.000 0.404 80 A N 2.417 125.241 122.820 0.007 0.000 2.032 80 A HA -0.284 4.036 4.320 -0.001 0.000 0.221 80 A C 2.057 179.660 177.584 0.032 0.000 1.165 80 A CA 2.334 54.375 52.037 0.007 0.000 0.645 80 A CB -0.939 18.051 19.000 -0.017 0.000 0.807 80 A HN 0.791 nan 8.150 nan 0.000 0.453 81 E N 0.177 120.406 120.200 0.048 0.000 2.268 81 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 81 E C 1.336 178.006 176.600 0.117 0.000 0.995 81 E CA 1.163 57.603 56.400 0.068 0.000 0.836 81 E CB -0.738 29.003 29.700 0.069 0.000 0.763 81 E HN 0.696 nan 8.360 nan 0.000 0.491 82 D N -0.445 120.053 120.400 0.163 0.000 2.392 82 D HA 0.007 4.647 4.640 -0.001 0.000 0.228 82 D C 0.835 177.303 176.300 0.280 0.000 1.003 82 D CA -0.012 54.160 54.000 0.287 0.000 0.917 82 D CB -0.427 40.554 40.800 0.302 0.000 0.890 82 D HN 0.439 nan 8.370 nan 0.000 0.532 83 L N 0.664 121.986 121.223 0.164 0.000 2.525 83 L HA 0.333 4.673 4.340 -0.001 0.000 0.278 83 L C 0.648 177.586 176.870 0.113 0.000 1.218 83 L CA 0.995 55.918 54.840 0.138 0.000 0.878 83 L CB 0.252 42.348 42.059 0.061 0.000 1.127 83 L HN 0.166 nan 8.230 nan 0.000 0.492 84 G N 2.977 111.858 108.800 0.135 0.000 2.356 84 G HA2 0.301 4.260 3.960 -0.001 0.000 0.288 84 G HA3 0.301 4.260 3.960 -0.001 0.000 0.288 84 G C -1.880 173.070 174.900 0.083 0.000 1.302 84 G CA -0.426 44.704 45.100 0.049 0.000 0.887 84 G HN 0.585 nan 8.290 nan 0.000 0.521 85 V N 0.873 120.791 119.914 0.006 0.000 2.370 85 V HA 0.548 4.668 4.120 -0.001 0.000 0.283 85 V C -0.797 175.250 176.094 -0.077 0.000 1.023 85 V CA -0.637 61.651 62.300 -0.021 0.000 0.857 85 V CB 0.805 32.562 31.823 -0.111 0.000 0.985 85 V HN 0.550 nan 8.190 nan 0.000 0.443 86 Y N 4.176 124.468 120.300 -0.013 0.000 2.310 86 Y HA 0.615 5.164 4.550 -0.001 0.000 0.326 86 Y C -0.339 175.647 175.900 0.144 0.000 1.151 86 Y CA -0.503 57.713 58.100 0.194 0.000 1.195 86 Y CB 1.166 39.776 38.460 0.250 0.000 1.210 86 Y HN 0.527 nan 8.280 nan 0.000 0.483 87 Y N 1.196 121.804 120.300 0.513 0.000 2.442 87 Y HA 0.489 5.039 4.550 -0.000 0.000 0.344 87 Y C -0.089 176.034 175.900 0.370 0.000 0.976 87 Y CA -1.374 56.974 58.100 0.413 0.000 1.040 87 Y CB 1.342 40.000 38.460 0.329 0.000 1.228 87 Y HN 0.747 nan 8.280 nan 0.000 0.451 88 c N 1.242 119.955 118.600 0.189 0.000 2.347 88 c HA 0.868 5.438 4.570 -0.001 0.000 0.366 88 c C -0.642 173.492 174.090 0.072 0.000 1.241 88 c CA -1.179 54.920 56.329 -0.384 0.000 2.360 88 c CB 0.783 42.727 42.510 -0.943 0.000 2.290 88 c HN 0.822 nan 8.230 nan 0.000 0.587 89 F N 1.252 121.026 119.950 -0.295 0.000 2.688 89 F HA 0.575 5.101 4.527 -0.000 0.000 0.308 89 F C -1.572 174.033 175.800 -0.326 0.000 1.117 89 F CA -0.386 57.418 58.000 -0.327 0.000 0.976 89 F CB 1.517 40.325 39.000 -0.320 0.000 1.291 89 F HN 0.859 nan 8.300 nan 0.000 0.439 90 Q N 3.109 122.161 119.800 -1.247 0.000 2.323 90 Q HA 0.679 5.019 4.340 -0.001 0.000 0.271 90 Q C -0.680 174.594 176.000 -1.210 0.000 1.048 90 Q CA -0.503 54.778 55.803 -0.869 0.000 0.792 90 Q CB 1.834 30.268 28.738 -0.507 0.000 1.280 90 Q HN 0.858 nan 8.270 nan 0.000 0.441 91 G N 1.006 109.464 108.800 -0.568 0.000 3.192 91 G HA2 0.064 4.023 3.960 -0.001 0.000 0.239 91 G HA3 0.064 4.023 3.960 -0.001 0.000 0.239 91 G C 0.605 175.410 174.900 -0.159 0.000 1.084 91 G CA 0.234 45.147 45.100 -0.313 0.000 0.784 91 G HN 0.557 nan 8.290 nan 0.000 0.540 92 S N 0.298 115.966 115.700 -0.053 0.000 2.365 92 S HA -0.057 4.413 4.470 -0.001 0.000 0.221 92 S C 0.926 175.540 174.600 0.024 0.000 1.037 92 S CA 0.615 58.865 58.200 0.083 0.000 1.060 92 S CB -0.303 63.067 63.200 0.283 0.000 0.974 92 S HN 0.534 nan 8.310 nan 0.000 0.427 93 H N -0.148 118.857 119.070 -0.108 0.000 2.483 93 H HA 0.411 4.967 4.556 -0.001 0.000 0.338 93 H C -0.608 174.654 175.328 -0.109 0.000 1.152 93 H CA -0.760 55.233 56.048 -0.091 0.000 1.264 93 H CB 0.996 30.714 29.762 -0.073 0.000 1.510 93 H HN 0.068 nan 8.280 nan 0.000 0.530 94 V N 4.320 124.244 119.914 0.017 0.000 2.465 94 V HA 0.166 4.285 4.120 -0.001 0.000 0.279 94 V C -1.616 174.483 176.094 0.008 0.000 1.045 94 V CA -1.405 60.888 62.300 -0.012 0.000 0.938 94 V CB 0.885 32.692 31.823 -0.027 0.000 0.986 94 V HN 0.671 nan 8.190 nan 0.000 0.467 95 P HA 0.408 nan 4.420 nan 0.000 0.284 95 P C -2.837 174.426 177.300 -0.061 0.000 1.258 95 P CA -2.026 61.063 63.100 -0.018 0.000 0.824 95 P CB 0.938 32.638 31.700 0.000 0.000 1.038 96 P HA 0.056 nan 4.420 nan 0.000 0.268 96 P C -0.308 176.855 177.300 -0.228 0.000 1.204 96 P CA 0.479 63.429 63.100 -0.250 0.000 0.768 96 P CB 0.278 31.919 31.700 -0.098 0.000 0.842 97 T N -0.066 114.224 114.554 -0.441 0.000 2.906 97 T HA 0.698 5.048 4.350 -0.001 0.000 0.295 97 T C -0.597 173.946 174.700 -0.262 0.000 1.061 97 T CA -0.600 61.385 62.100 -0.192 0.000 1.000 97 T CB 0.939 69.745 68.868 -0.104 0.000 1.103 97 T HN 0.081 nan 8.240 nan 0.000 0.486 98 F N 0.184 120.165 119.950 0.051 0.000 2.523 98 F HA 0.716 5.242 4.527 -0.001 0.000 0.329 98 F C 1.224 177.079 175.800 0.092 0.000 1.061 98 F CA -0.593 57.483 58.000 0.128 0.000 0.967 98 F CB 1.535 40.608 39.000 0.121 0.000 1.218 98 F HN 0.996 nan 8.300 nan 0.000 0.480 99 G N -0.102 108.899 108.800 0.336 0.000 2.616 99 G HA2 0.386 4.346 3.960 -0.001 0.000 0.268 99 G HA3 0.386 4.346 3.960 -0.001 0.000 0.268 99 G C 0.935 176.023 174.900 0.313 0.000 1.213 99 G CA -0.270 44.970 45.100 0.233 0.000 0.926 99 G HN 0.926 nan 8.290 nan 0.000 0.523 100 G N -1.407 107.517 108.800 0.206 0.000 2.598 100 G HA2 0.463 4.423 3.960 -0.001 0.000 0.215 100 G HA3 0.463 4.423 3.960 -0.001 0.000 0.215 100 G C 0.980 175.951 174.900 0.117 0.000 1.131 100 G CA 0.967 46.177 45.100 0.184 0.000 0.785 100 G HN 1.975 nan 8.290 nan 0.000 0.539 101 G N -1.837 106.977 108.800 0.023 0.000 2.712 101 G HA2 0.149 4.109 3.960 -0.001 0.000 0.686 101 G HA3 0.149 4.109 3.960 -0.001 0.000 0.686 101 G C -0.597 174.227 174.900 -0.126 0.000 1.181 101 G CA -0.372 44.513 45.100 -0.358 0.000 0.762 101 G HN 0.599 nan 8.290 nan 0.000 0.641 102 T N 1.986 116.496 114.554 -0.074 0.000 2.847 102 T HA 0.498 4.848 4.350 -0.001 0.000 0.291 102 T C 0.209 174.949 174.700 0.067 0.000 0.998 102 T CA -0.598 61.527 62.100 0.041 0.000 0.967 102 T CB 1.545 70.484 68.868 0.118 0.000 0.954 102 T HN 0.700 nan 8.240 nan 0.000 0.441 103 K N 3.656 124.087 120.400 0.052 0.000 2.285 103 K HA 0.411 4.731 4.320 -0.001 0.000 0.286 103 K C -0.685 175.985 176.600 0.117 0.000 1.072 103 K CA -0.722 55.618 56.287 0.088 0.000 0.913 103 K CB 0.431 32.969 32.500 0.064 0.000 1.067 103 K HN 0.366 nan 8.250 nan 0.000 0.479 104 L N 5.448 126.778 121.223 0.178 0.000 2.257 104 L HA 0.233 4.573 4.340 -0.001 0.000 0.290 104 L C -0.624 176.329 176.870 0.138 0.000 1.044 104 L CA 0.185 55.111 54.840 0.144 0.000 0.810 104 L CB 0.862 43.029 42.059 0.181 0.000 1.193 104 L HN 0.687 nan 8.230 nan 0.000 0.425 105 E N 5.587 125.859 120.200 0.120 0.000 2.195 105 E HA 0.441 4.791 4.350 -0.001 0.000 0.271 105 E C -1.120 175.554 176.600 0.123 0.000 0.923 105 E CA -0.954 55.531 56.400 0.142 0.000 0.790 105 E CB 1.630 31.458 29.700 0.213 0.000 1.155 105 E HN 0.397 nan 8.360 nan 0.000 0.402 106 I N 2.129 122.755 120.570 0.094 0.000 2.395 106 I HA 0.231 4.401 4.170 -0.001 0.000 0.289 106 I C 0.647 176.785 176.117 0.034 0.000 1.023 106 I CA -0.268 61.056 61.300 0.040 0.000 1.350 106 I CB 0.285 38.276 38.000 -0.015 0.000 1.409 106 I HN 0.747 nan 8.210 nan 0.000 0.507 107 K N 7.312 127.721 120.400 0.015 0.000 2.227 107 K HA 0.625 4.945 4.320 -0.001 0.000 0.280 107 K C 0.141 176.606 176.600 -0.225 0.000 1.041 107 K CA -0.694 55.584 56.287 -0.015 0.000 0.905 107 K CB 0.875 33.432 32.500 0.096 0.000 1.068 107 K HN 0.821 nan 8.250 nan 0.000 0.470 108 R N 0.289 120.435 120.500 -0.589 0.000 2.905 108 R HA 0.834 5.174 4.340 -0.001 0.000 0.260 108 R C -0.148 175.977 176.300 -0.291 0.000 1.086 108 R CA -0.503 55.346 56.100 -0.419 0.000 0.978 108 R CB 1.380 31.409 30.300 -0.451 0.000 1.215 108 R HN 0.586 nan 8.270 nan 0.000 0.480 109 A N 1.387 124.137 122.820 -0.117 0.000 2.511 109 A HA 0.142 4.462 4.320 -0.001 0.000 0.242 109 A C -0.575 177.072 177.584 0.105 0.000 1.069 109 A CA -0.178 51.866 52.037 0.012 0.000 0.763 109 A CB -0.296 18.715 19.000 0.018 0.000 1.001 109 A HN 0.684 nan 8.150 nan 0.000 0.498 110 D N 0.440 120.975 120.400 0.225 0.000 2.474 110 D HA 0.387 5.027 4.640 -0.001 0.000 0.232 110 D C 0.222 176.693 176.300 0.285 0.000 1.177 110 D CA 1.818 56.031 54.000 0.355 0.000 0.876 110 D CB 0.505 41.465 40.800 0.267 0.000 1.208 110 D HN 0.844 nan 8.370 nan 0.000 0.464 111 A N 0.429 123.468 122.820 0.366 0.000 2.488 111 A HA 0.666 4.985 4.320 -0.001 0.000 0.295 111 A C -0.502 177.237 177.584 0.257 0.000 1.045 111 A CA -0.532 51.662 52.037 0.261 0.000 0.703 111 A CB 1.338 20.468 19.000 0.216 0.000 1.271 111 A HN 0.574 nan 8.150 nan 0.000 0.400 112 A N 3.533 126.460 122.820 0.178 0.000 2.366 112 A HA 0.784 5.104 4.320 -0.001 0.000 0.249 112 A C -2.100 175.511 177.584 0.045 0.000 1.084 112 A CA -1.142 50.950 52.037 0.091 0.000 0.794 112 A CB -0.245 18.811 19.000 0.093 0.000 1.034 112 A HN 0.628 nan 8.150 nan 0.000 0.491 113 P HA 0.333 nan 4.420 nan 0.000 0.279 113 P C -0.718 176.613 177.300 0.051 0.000 1.276 113 P CA -0.177 62.955 63.100 0.053 0.000 0.801 113 P CB 0.879 32.517 31.700 -0.102 0.000 1.127 114 T N 0.326 114.934 114.554 0.089 0.000 2.842 114 T HA 0.331 4.681 4.350 -0.001 0.000 0.308 114 T C -0.086 174.662 174.700 0.081 0.000 1.041 114 T CA -0.369 61.774 62.100 0.072 0.000 0.964 114 T CB 0.329 69.247 68.868 0.084 0.000 0.972 114 T HN 0.064 nan 8.240 nan 0.000 0.460 115 V N 3.379 123.315 119.914 0.037 0.000 2.509 115 V HA 0.624 4.743 4.120 -0.001 0.000 0.284 115 V C 0.182 176.276 176.094 0.000 0.000 1.047 115 V CA -0.513 61.801 62.300 0.024 0.000 0.952 115 V CB 1.531 33.331 31.823 -0.039 0.000 0.988 115 V HN 0.928 nan 8.190 nan 0.000 0.469 116 S N 4.768 120.471 115.700 0.004 0.000 2.575 116 S HA 0.653 5.123 4.470 -0.001 0.000 0.278 116 S C -0.675 173.722 174.600 -0.339 0.000 1.139 116 S CA -0.410 57.676 58.200 -0.189 0.000 0.954 116 S CB 1.913 65.024 63.200 -0.148 0.000 1.054 116 S HN 0.702 nan 8.310 nan 0.000 0.483 117 I N 2.620 122.901 120.570 -0.482 0.000 2.562 117 I HA 0.715 4.885 4.170 -0.001 0.000 0.301 117 I C -1.883 173.826 176.117 -0.681 0.000 1.003 117 I CA -1.069 60.054 61.300 -0.294 0.000 1.127 117 I CB 0.957 38.986 38.000 0.050 0.000 1.304 117 I HN 0.571 nan 8.210 nan 0.000 0.446 118 F N 6.126 126.024 119.950 -0.087 0.000 2.547 118 F HA 0.575 5.101 4.527 -0.001 0.000 0.316 118 F C -2.398 173.208 175.800 -0.322 0.000 1.121 118 F CA -2.237 55.607 58.000 -0.259 0.000 0.911 118 F CB 1.414 40.242 39.000 -0.287 0.000 1.179 118 F HN 0.249 nan 8.300 nan 0.000 0.443 119 P HA 0.319 nan 4.420 nan 0.000 0.276 119 P C -2.580 174.574 177.300 -0.244 0.000 1.252 119 P CA -1.349 61.450 63.100 -0.502 0.000 0.802 119 P CB 0.246 31.515 31.700 -0.719 0.000 1.035 120 P HA 0.036 nan 4.420 nan 0.000 0.270 120 P C -0.277 176.916 177.300 -0.178 0.000 1.227 120 P CA 0.101 63.022 63.100 -0.298 0.000 0.788 120 P CB 0.166 31.555 31.700 -0.517 0.000 0.926 121 S N -0.580 115.038 115.700 -0.138 0.000 2.585 121 S HA 0.190 4.659 4.470 -0.001 0.000 0.277 121 S C 1.322 175.884 174.600 -0.064 0.000 1.241 121 S CA 0.046 58.193 58.200 -0.089 0.000 1.041 121 S CB 0.780 63.932 63.200 -0.080 0.000 0.987 121 S HN 0.453 nan 8.310 nan 0.000 0.512 122 S N 1.898 117.576 115.700 -0.035 0.000 2.387 122 S HA -0.244 4.225 4.470 -0.001 0.000 0.230 122 S C 1.410 175.998 174.600 -0.020 0.000 1.035 122 S CA 1.394 59.586 58.200 -0.014 0.000 1.014 122 S CB -0.952 62.246 63.200 -0.003 0.000 0.836 122 S HN 0.882 nan 8.310 nan 0.000 0.466 123 E N 1.300 121.483 120.200 -0.028 0.000 2.118 123 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 123 E C 2.338 178.918 176.600 -0.033 0.000 0.992 123 E CA 1.326 57.710 56.400 -0.028 0.000 0.804 123 E CB -0.304 29.377 29.700 -0.031 0.000 0.741 123 E HN 0.744 nan 8.360 nan 0.000 0.458 124 Q N 0.962 120.733 119.800 -0.049 0.000 2.062 124 Q HA -0.085 4.255 4.340 -0.001 0.000 0.196 124 Q C 2.423 178.394 176.000 -0.049 0.000 0.967 124 Q CA 0.511 56.280 55.803 -0.057 0.000 0.832 124 Q CB 0.051 28.737 28.738 -0.086 0.000 0.899 124 Q HN 0.278 nan 8.270 nan 0.000 0.442 125 L N 0.417 121.611 121.223 -0.049 0.000 2.089 125 L HA -0.257 4.083 4.340 -0.001 0.000 0.213 125 L C 2.428 179.297 176.870 -0.002 0.000 1.079 125 L CA 1.704 56.533 54.840 -0.019 0.000 0.758 125 L CB -0.758 41.309 42.059 0.014 0.000 0.891 125 L HN 0.315 nan 8.230 nan 0.000 0.433 126 T N -0.784 113.767 114.554 -0.005 0.000 2.803 126 T HA -0.155 4.195 4.350 -0.001 0.000 0.269 126 T C 1.778 176.476 174.700 -0.003 0.000 1.052 126 T CA 1.640 63.739 62.100 -0.001 0.000 1.136 126 T CB -0.223 68.643 68.868 -0.004 0.000 0.864 126 T HN 0.551 nan 8.240 nan 0.000 0.467 127 S N 0.104 115.798 115.700 -0.011 0.000 2.671 127 S HA 0.416 4.886 4.470 -0.001 0.000 0.220 127 S C 1.618 176.212 174.600 -0.009 0.000 0.951 127 S CA 0.317 58.511 58.200 -0.011 0.000 0.932 127 S CB -0.103 63.087 63.200 -0.017 0.000 0.777 127 S HN 0.693 nan 8.310 nan 0.000 0.508 128 G N -0.396 108.402 108.800 -0.004 0.000 2.141 128 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.242 128 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.242 128 G C 0.278 175.175 174.900 -0.004 0.000 0.982 128 G CA -0.241 44.860 45.100 0.002 0.000 0.662 128 G HN 1.171 nan 8.290 nan 0.000 0.527 129 G N -1.380 107.407 108.800 -0.021 0.000 2.714 129 G HA2 1.052 5.012 3.960 -0.001 0.000 0.292 129 G HA3 1.052 5.012 3.960 -0.001 0.000 0.292 129 G C -0.616 174.236 174.900 -0.080 0.000 1.308 129 G CA 0.114 45.189 45.100 -0.041 0.000 0.964 129 G HN 1.783 nan 8.290 nan 0.000 0.484 130 A N -0.406 122.338 122.820 -0.127 0.000 2.555 130 A HA 0.766 5.086 4.320 -0.001 0.000 0.297 130 A C -0.743 176.679 177.584 -0.270 0.000 1.060 130 A CA -0.436 51.447 52.037 -0.256 0.000 0.710 130 A CB 1.432 20.212 19.000 -0.368 0.000 1.282 130 A HN 1.116 nan 8.150 nan 0.000 0.399 131 S N 0.459 115.978 115.700 -0.302 0.000 2.557 131 S HA 0.647 5.117 4.470 -0.001 0.000 0.291 131 S C -0.705 173.722 174.600 -0.289 0.000 1.116 131 S CA -0.525 57.519 58.200 -0.260 0.000 0.992 131 S CB 1.711 64.806 63.200 -0.174 0.000 1.028 131 S HN 0.895 nan 8.310 nan 0.000 0.484 132 V N 3.431 123.158 119.914 -0.312 0.000 2.398 132 V HA 0.561 4.680 4.120 -0.001 0.000 0.286 132 V C -0.225 175.821 176.094 -0.080 0.000 1.026 132 V CA -0.626 61.560 62.300 -0.188 0.000 0.868 132 V CB 1.432 33.113 31.823 -0.237 0.000 0.982 132 V HN 0.672 nan 8.190 nan 0.000 0.443 133 V N 3.456 123.454 119.914 0.140 0.000 2.667 133 V HA 0.578 4.697 4.120 -0.001 0.000 0.308 133 V C -0.294 176.051 176.094 0.418 0.000 1.048 133 V CA -0.484 61.950 62.300 0.224 0.000 0.928 133 V CB 2.000 33.825 31.823 0.003 0.000 1.004 133 V HN 1.012 nan 8.190 nan 0.000 0.444 134 c N 4.899 123.748 118.600 0.416 0.000 2.608 134 c HA 0.724 5.294 4.570 -0.001 0.000 0.325 134 c C -1.311 173.002 174.090 0.371 0.000 1.147 134 c CA -0.597 55.908 56.329 0.293 0.000 1.359 134 c CB 0.587 43.191 42.510 0.156 0.000 1.912 134 c HN 0.653 nan 8.230 nan 0.000 0.466 135 F N 5.643 125.727 119.950 0.223 0.000 2.436 135 F HA 0.676 5.203 4.527 -0.001 0.000 0.340 135 F C -0.134 175.715 175.800 0.082 0.000 1.113 135 F CA -1.265 56.831 58.000 0.160 0.000 1.022 135 F CB 1.599 40.739 39.000 0.235 0.000 1.128 135 F HN 0.273 nan 8.300 nan 0.000 0.466 136 L N 5.112 126.480 121.223 0.241 0.000 2.356 136 L HA 0.372 4.711 4.340 -0.001 0.000 0.264 136 L C -0.332 176.715 176.870 0.296 0.000 1.029 136 L CA -0.413 54.527 54.840 0.167 0.000 0.897 136 L CB 0.260 42.318 42.059 -0.002 0.000 1.256 136 L HN 0.372 nan 8.230 nan 0.000 0.444 137 N N 2.929 121.765 118.700 0.227 0.000 2.487 137 N HA 0.333 5.072 4.740 -0.001 0.000 0.292 137 N C -0.248 175.351 175.510 0.148 0.000 1.108 137 N CA -0.529 52.606 53.050 0.142 0.000 0.956 137 N CB 1.193 39.723 38.487 0.072 0.000 1.176 137 N HN 0.374 nan 8.380 nan 0.000 0.484 138 N N 0.746 119.455 118.700 0.016 0.000 2.629 138 N HA -0.216 4.523 4.740 -0.001 0.000 0.278 138 N C -1.020 174.554 175.510 0.106 0.000 1.102 138 N CA 0.785 53.834 53.050 -0.001 0.000 0.759 138 N CB -1.255 37.245 38.487 0.022 0.000 0.911 138 N HN 0.453 nan 8.380 nan 0.000 0.553 139 F N -0.782 119.220 119.950 0.087 0.000 2.640 139 F HA 0.851 5.377 4.527 -0.000 0.000 0.324 139 F C -0.797 175.165 175.800 0.270 0.000 1.077 139 F CA -1.416 56.618 58.000 0.057 0.000 0.965 139 F CB 1.311 40.195 39.000 -0.193 0.000 1.351 139 F HN 0.059 nan 8.300 nan 0.000 0.487 140 Y N 1.429 122.019 120.300 0.483 0.000 2.465 140 Y HA 0.476 5.025 4.550 -0.001 0.000 0.323 140 Y C -3.024 173.221 175.900 0.575 0.000 1.191 140 Y CA -1.993 56.397 58.100 0.482 0.000 1.082 140 Y CB 2.322 40.959 38.460 0.295 0.000 1.334 140 Y HN 0.576 nan 8.280 nan 0.000 0.449 141 P HA 0.106 nan 4.420 nan 0.000 0.275 141 P C -0.055 177.212 177.300 -0.055 0.000 1.266 141 P CA -0.117 62.565 63.100 -0.695 0.000 0.793 141 P CB 1.344 32.731 31.700 -0.521 0.000 1.074 142 K N -0.066 120.069 120.400 -0.442 0.000 2.160 142 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 142 K C 0.282 177.023 176.600 0.234 0.000 1.047 142 K CA 1.192 57.258 56.287 -0.368 0.000 0.930 142 K CB -0.326 31.494 32.500 -1.133 0.000 0.720 142 K HN 0.456 nan 8.250 nan 0.000 0.450 143 D N 0.836 121.271 120.400 0.058 0.000 2.455 143 D HA 0.096 4.736 4.640 -0.001 0.000 0.241 143 D C 0.000 176.444 176.300 0.239 0.000 1.138 143 D CA 0.816 54.873 54.000 0.096 0.000 0.877 143 D CB 1.051 41.830 40.800 -0.035 0.000 1.187 143 D HN 0.222 nan 8.370 nan 0.000 0.451 144 I N 1.001 121.726 120.570 0.259 0.000 2.793 144 I HA 0.104 4.273 4.170 -0.001 0.000 0.295 144 I C -1.657 174.562 176.117 0.169 0.000 1.610 144 I CA -0.581 60.814 61.300 0.159 0.000 0.986 144 I CB 1.978 39.908 38.000 -0.118 0.000 1.402 144 I HN 0.266 nan 8.210 nan 0.000 0.500 145 N N 3.802 122.538 118.700 0.060 0.000 2.292 145 N HA 0.768 5.508 4.740 -0.001 0.000 0.303 145 N C -1.749 173.753 175.510 -0.014 0.000 1.140 145 N CA -0.746 52.339 53.050 0.058 0.000 0.788 145 N CB 2.763 41.271 38.487 0.035 0.000 1.361 145 N HN 0.128 nan 8.380 nan 0.000 0.489 146 V N 1.537 121.449 119.914 -0.003 0.000 2.577 146 V HA 0.352 4.472 4.120 -0.001 0.000 0.303 146 V C -0.572 175.488 176.094 -0.057 0.000 1.042 146 V CA -0.664 61.588 62.300 -0.081 0.000 0.872 146 V CB 1.712 33.487 31.823 -0.080 0.000 0.998 146 V HN 0.602 nan 8.190 nan 0.000 0.423 147 K N 3.469 123.782 120.400 -0.145 0.000 2.270 147 K HA 0.561 4.880 4.320 -0.001 0.000 0.255 147 K C -1.758 174.727 176.600 -0.190 0.000 0.936 147 K CA -0.540 55.704 56.287 -0.072 0.000 0.809 147 K CB 1.565 34.038 32.500 -0.045 0.000 1.131 147 K HN 0.585 nan 8.250 nan 0.000 0.427 148 W N 3.118 124.430 121.300 0.020 0.000 2.520 148 W HA 0.438 5.097 4.660 -0.001 0.000 0.323 148 W C -0.429 176.096 176.519 0.009 0.000 1.062 148 W CA -0.508 56.855 57.345 0.030 0.000 1.215 148 W CB 1.666 31.159 29.460 0.054 0.000 1.340 148 W HN 0.277 nan 8.180 nan 0.000 0.516 149 K N 3.863 124.404 120.400 0.235 0.000 2.443 149 K HA 0.541 4.861 4.320 -0.001 0.000 0.252 149 K C -1.063 175.559 176.600 0.036 0.000 0.933 149 K CA -0.853 55.487 56.287 0.088 0.000 0.792 149 K CB 2.276 34.773 32.500 -0.006 0.000 1.185 149 K HN 0.361 nan 8.250 nan 0.000 0.425 150 I N 3.426 123.945 120.570 -0.085 0.000 2.428 150 I HA 0.109 4.279 4.170 -0.001 0.000 0.279 150 I C -0.540 175.359 176.117 -0.362 0.000 1.040 150 I CA -0.150 60.959 61.300 -0.319 0.000 1.171 150 I CB 0.826 38.642 38.000 -0.306 0.000 1.312 150 I HN 0.735 nan 8.210 nan 0.000 0.470 151 D N 4.726 124.921 120.400 -0.342 0.000 3.051 151 D HA -0.161 4.479 4.640 -0.001 0.000 0.218 151 D C 1.054 177.258 176.300 -0.160 0.000 1.129 151 D CA 1.243 55.097 54.000 -0.243 0.000 0.868 151 D CB -1.122 39.534 40.800 -0.239 0.000 1.100 151 D HN 1.046 nan 8.370 nan 0.000 0.429 152 G N -0.164 108.554 108.800 -0.136 0.000 2.179 152 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.260 152 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.260 152 G C 0.319 175.173 174.900 -0.077 0.000 0.977 152 G CA 0.650 45.696 45.100 -0.090 0.000 0.641 152 G HN 0.840 nan 8.290 nan 0.000 0.533 153 S N 0.773 116.413 115.700 -0.100 0.000 2.543 153 S HA 0.464 4.934 4.470 -0.001 0.000 0.299 153 S C 0.473 175.044 174.600 -0.048 0.000 1.125 153 S CA 0.307 58.458 58.200 -0.080 0.000 1.098 153 S CB 0.398 63.528 63.200 -0.117 0.000 1.063 153 S HN 0.584 nan 8.310 nan 0.000 0.493 154 E N 2.983 123.175 120.200 -0.013 0.000 2.829 154 E HA -0.148 4.201 4.350 -0.001 0.000 0.264 154 E C -0.048 176.580 176.600 0.046 0.000 0.922 154 E CA 0.364 56.782 56.400 0.029 0.000 0.960 154 E CB 0.404 30.119 29.700 0.026 0.000 0.918 154 E HN 0.484 nan 8.360 nan 0.000 0.497 155 R N 3.207 123.768 120.500 0.102 0.000 2.599 155 R HA 0.197 4.537 4.340 -0.001 0.000 0.295 155 R C -0.206 176.169 176.300 0.126 0.000 0.963 155 R CA -0.147 56.011 56.100 0.096 0.000 0.883 155 R CB 1.309 31.668 30.300 0.099 0.000 1.171 155 R HN 0.718 nan 8.270 nan 0.000 0.450 156 Q N 1.280 121.131 119.800 0.083 0.000 2.471 156 Q HA 0.214 4.554 4.340 -0.001 0.000 0.259 156 Q C -0.090 175.943 176.000 0.056 0.000 0.850 156 Q CA -0.273 55.583 55.803 0.088 0.000 0.981 156 Q CB 0.364 29.147 28.738 0.076 0.000 1.180 156 Q HN 0.561 nan 8.270 nan 0.000 0.571 157 N N 0.807 119.529 118.700 0.036 0.000 2.483 157 N HA 0.019 4.758 4.740 -0.001 0.000 0.264 157 N C 0.419 175.928 175.510 -0.002 0.000 1.197 157 N CA 1.689 54.752 53.050 0.022 0.000 0.927 157 N CB 0.817 39.317 38.487 0.021 0.000 1.065 157 N HN 0.458 nan 8.380 nan 0.000 0.461 158 G N 1.923 110.718 108.800 -0.008 0.000 2.130 158 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 158 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 158 G C -0.360 174.494 174.900 -0.077 0.000 0.999 158 G CA 0.130 45.207 45.100 -0.039 0.000 0.686 158 G HN 0.541 nan 8.290 nan 0.000 0.515 159 V N 0.678 120.569 119.914 -0.039 0.000 2.547 159 V HA 0.824 4.943 4.120 -0.001 0.000 0.299 159 V C -0.015 176.099 176.094 0.035 0.000 1.040 159 V CA -0.827 61.451 62.300 -0.037 0.000 0.913 159 V CB 1.797 33.652 31.823 0.053 0.000 0.992 159 V HN 0.513 nan 8.190 nan 0.000 0.449 160 L N 5.171 126.423 121.223 0.048 0.000 2.439 160 L HA 0.574 4.914 4.340 -0.001 0.000 0.270 160 L C -0.654 176.288 176.870 0.121 0.000 0.972 160 L CA -0.124 54.766 54.840 0.084 0.000 0.836 160 L CB 1.754 43.845 42.059 0.054 0.000 1.255 160 L HN 0.716 nan 8.230 nan 0.000 0.404 161 N N 2.569 121.365 118.700 0.160 0.000 2.370 161 N HA 0.757 5.497 4.740 -0.001 0.000 0.303 161 N C -1.320 174.317 175.510 0.213 0.000 1.103 161 N CA -0.695 52.436 53.050 0.134 0.000 0.848 161 N CB 1.942 40.517 38.487 0.147 0.000 1.235 161 N HN 0.539 nan 8.380 nan 0.000 0.496 162 S N 1.159 116.933 115.700 0.123 0.000 2.572 162 S HA 0.361 4.831 4.470 -0.001 0.000 0.274 162 S C -1.758 172.967 174.600 0.208 0.000 1.150 162 S CA -0.696 57.657 58.200 0.255 0.000 0.944 162 S CB 0.757 64.051 63.200 0.156 0.000 1.071 162 S HN 0.511 nan 8.310 nan 0.000 0.479 163 W N 3.180 124.539 121.300 0.099 0.000 2.516 163 W HA 0.398 5.057 4.660 -0.001 0.000 0.343 163 W C 0.717 177.289 176.519 0.088 0.000 1.094 163 W CA -0.704 56.709 57.345 0.114 0.000 1.250 163 W CB 1.997 31.530 29.460 0.121 0.000 1.308 163 W HN 0.793 nan 8.180 nan 0.000 0.588 164 T N -1.190 113.538 114.554 0.291 0.000 2.881 164 T HA 0.215 4.564 4.350 -0.001 0.000 0.278 164 T C 0.038 174.870 174.700 0.221 0.000 0.982 164 T CA -0.701 61.498 62.100 0.164 0.000 0.989 164 T CB 1.702 70.595 68.868 0.042 0.000 1.058 164 T HN 0.187 nan 8.240 nan 0.000 0.529 165 D N 0.206 120.673 120.400 0.111 0.000 2.414 165 D HA 0.131 4.771 4.640 -0.001 0.000 0.251 165 D C 0.211 176.453 176.300 -0.096 0.000 1.252 165 D CA -0.256 53.795 54.000 0.085 0.000 0.999 165 D CB 0.654 41.479 40.800 0.040 0.000 1.093 165 D HN 0.692 nan 8.370 nan 0.000 0.515 166 Q N 0.931 120.571 119.800 -0.268 0.000 2.313 166 Q HA 0.016 4.356 4.340 -0.001 0.000 0.266 166 Q C -0.482 175.350 176.000 -0.280 0.000 0.989 166 Q CA -0.426 55.025 55.803 -0.587 0.000 0.890 166 Q CB 0.771 29.172 28.738 -0.562 0.000 1.200 166 Q HN 0.220 nan 8.270 nan 0.000 0.396 167 D N 1.761 122.001 120.400 -0.266 0.000 2.414 167 D HA 0.005 4.645 4.640 -0.001 0.000 0.242 167 D C -0.023 176.209 176.300 -0.112 0.000 1.129 167 D CA 0.264 54.175 54.000 -0.149 0.000 0.885 167 D CB 1.242 41.963 40.800 -0.131 0.000 1.198 167 D HN 0.607 nan 8.370 nan 0.000 0.437 168 S N 2.483 118.142 115.700 -0.069 0.000 2.489 168 S HA -0.032 4.438 4.470 -0.001 0.000 0.228 168 S C 1.434 176.011 174.600 -0.037 0.000 0.995 168 S CA 0.462 58.637 58.200 -0.042 0.000 0.934 168 S CB 0.288 63.476 63.200 -0.021 0.000 0.771 168 S HN 0.452 nan 8.310 nan 0.000 0.522 169 K N 1.698 122.071 120.400 -0.046 0.000 2.025 169 K HA -0.015 4.305 4.320 -0.001 0.000 0.211 169 K C 1.395 177.968 176.600 -0.045 0.000 1.029 169 K CA 1.374 57.639 56.287 -0.037 0.000 0.948 169 K CB -0.234 32.246 32.500 -0.034 0.000 0.768 169 K HN 0.275 nan 8.250 nan 0.000 0.446 170 D N -0.211 120.156 120.400 -0.055 0.000 2.340 170 D HA 0.034 4.674 4.640 -0.001 0.000 0.220 170 D C -0.269 175.979 176.300 -0.087 0.000 1.039 170 D CA 0.096 54.061 54.000 -0.058 0.000 0.866 170 D CB 0.317 41.092 40.800 -0.042 0.000 0.913 170 D HN 0.031 nan 8.370 nan 0.000 0.523 171 S N -1.072 114.563 115.700 -0.107 0.000 3.561 171 S HA -0.185 4.285 4.470 -0.001 0.000 0.318 171 S C 0.574 175.090 174.600 -0.140 0.000 1.181 171 S CA 1.018 59.133 58.200 -0.143 0.000 0.916 171 S CB -2.623 60.483 63.200 -0.157 0.000 0.966 171 S HN 0.841 nan 8.310 nan 0.000 0.550 172 T N -1.755 112.719 114.554 -0.132 0.000 2.910 172 T HA 0.796 5.146 4.350 -0.001 0.000 0.279 172 T C -0.360 174.165 174.700 -0.291 0.000 0.989 172 T CA -0.652 61.412 62.100 -0.059 0.000 0.968 172 T CB 1.116 69.959 68.868 -0.042 0.000 1.135 172 T HN 0.175 nan 8.240 nan 0.000 0.562 173 Y N -1.037 119.089 120.300 -0.289 0.000 2.570 173 Y HA 0.666 5.215 4.550 -0.000 0.000 0.345 173 Y C 0.175 175.608 175.900 -0.777 0.000 1.014 173 Y CA -0.801 57.033 58.100 -0.445 0.000 1.063 173 Y CB 2.834 41.018 38.460 -0.460 0.000 1.272 173 Y HN 0.814 nan 8.280 nan 0.000 0.477 174 S N 2.860 118.385 115.700 -0.292 0.000 2.564 174 S HA 0.698 5.168 4.470 -0.001 0.000 0.274 174 S C -1.520 173.037 174.600 -0.072 0.000 1.124 174 S CA -0.837 57.242 58.200 -0.201 0.000 0.869 174 S CB 2.104 65.220 63.200 -0.140 0.000 1.105 174 S HN 0.596 nan 8.310 nan 0.000 0.472 175 M N 2.645 122.240 119.600 -0.009 0.000 2.470 175 M HA 0.570 5.050 4.480 -0.001 0.000 0.285 175 M C -1.587 174.641 176.300 -0.120 0.000 1.213 175 M CA -0.434 54.715 55.300 -0.251 0.000 0.901 175 M CB 2.099 34.188 32.600 -0.851 0.000 1.718 175 M HN 0.796 nan 8.290 nan 0.000 0.469 176 S N 1.974 117.619 115.700 -0.091 0.000 2.503 176 S HA 0.749 5.218 4.470 -0.001 0.000 0.301 176 S C -0.893 173.766 174.600 0.098 0.000 1.087 176 S CA -0.594 57.686 58.200 0.132 0.000 1.042 176 S CB 1.847 65.181 63.200 0.223 0.000 1.043 176 S HN 0.725 nan 8.310 nan 0.000 0.489 177 S N 1.629 117.467 115.700 0.231 0.000 2.605 177 S HA 0.656 5.126 4.470 -0.001 0.000 0.308 177 S C -1.099 173.719 174.600 0.363 0.000 1.113 177 S CA -0.442 57.941 58.200 0.304 0.000 1.049 177 S CB 1.008 64.460 63.200 0.420 0.000 1.001 177 S HN 0.805 nan 8.310 nan 0.000 0.480 178 T N 5.625 120.278 114.554 0.165 0.000 2.864 178 T HA 0.344 4.693 4.350 -0.001 0.000 0.310 178 T C -0.791 173.775 174.700 -0.224 0.000 1.040 178 T CA -0.400 61.694 62.100 -0.011 0.000 0.977 178 T CB 0.769 69.642 68.868 0.008 0.000 0.976 178 T HN 0.575 nan 8.240 nan 0.000 0.459 179 L N 4.348 125.224 121.223 -0.578 0.000 2.278 179 L HA 0.518 4.857 4.340 -0.001 0.000 0.287 179 L C -0.154 176.481 176.870 -0.393 0.000 1.072 179 L CA 0.464 54.899 54.840 -0.675 0.000 0.819 179 L CB 0.430 41.714 42.059 -1.292 0.000 1.176 179 L HN 0.496 nan 8.230 nan 0.000 0.435 180 T N 7.003 121.414 114.554 -0.239 0.000 2.779 180 T HA 0.730 5.079 4.350 -0.001 0.000 0.280 180 T C -0.613 174.022 174.700 -0.109 0.000 0.987 180 T CA -0.320 61.682 62.100 -0.162 0.000 0.966 180 T CB 0.929 69.733 68.868 -0.108 0.000 0.933 180 T HN 0.527 nan 8.240 nan 0.000 0.442 181 L N 0.446 121.614 121.223 -0.091 0.000 2.397 181 L HA 0.861 5.200 4.340 -0.001 0.000 0.251 181 L C 0.344 177.210 176.870 -0.007 0.000 1.064 181 L CA -1.261 53.567 54.840 -0.020 0.000 0.859 181 L CB 0.379 42.463 42.059 0.041 0.000 1.468 181 L HN 0.555 nan 8.230 nan 0.000 0.411 182 T N -3.160 111.416 114.554 0.036 0.000 2.849 182 T HA 0.301 4.650 4.350 -0.001 0.000 0.284 182 T C 0.834 175.585 174.700 0.085 0.000 1.004 182 T CA -0.005 62.118 62.100 0.039 0.000 1.021 182 T CB 1.193 70.084 68.868 0.040 0.000 1.013 182 T HN 0.922 nan 8.240 nan 0.000 0.527 183 K N 0.908 121.350 120.400 0.070 0.000 1.978 183 K HA -0.221 4.099 4.320 -0.001 0.000 0.214 183 K C 1.558 178.243 176.600 0.141 0.000 1.049 183 K CA 2.394 58.754 56.287 0.121 0.000 0.939 183 K CB -0.694 31.850 32.500 0.073 0.000 0.721 183 K HN 0.731 nan 8.250 nan 0.000 0.441 184 D N 0.407 120.854 120.400 0.079 0.000 2.170 184 D HA -0.237 4.403 4.640 -0.001 0.000 0.193 184 D C 1.872 178.200 176.300 0.047 0.000 1.004 184 D CA 1.777 55.806 54.000 0.049 0.000 0.860 184 D CB -0.123 40.695 40.800 0.029 0.000 0.931 184 D HN 0.477 nan 8.370 nan 0.000 0.448 185 E N -0.921 119.330 120.200 0.085 0.000 2.047 185 E HA -0.220 4.130 4.350 -0.001 0.000 0.191 185 E C 2.027 178.736 176.600 0.182 0.000 0.987 185 E CA 0.510 56.975 56.400 0.109 0.000 0.799 185 E CB -0.163 29.618 29.700 0.135 0.000 0.752 185 E HN 0.394 nan 8.360 nan 0.000 0.449 186 Y N 1.960 122.327 120.300 0.112 0.000 2.128 186 Y HA -0.190 4.359 4.550 -0.001 0.000 0.284 186 Y C 1.649 177.674 175.900 0.208 0.000 1.154 186 Y CA 2.205 60.415 58.100 0.184 0.000 1.149 186 Y CB -0.152 38.339 38.460 0.052 0.000 0.976 186 Y HN 0.082 nan 8.280 nan 0.000 0.505 187 E N -0.252 119.905 120.200 -0.072 0.000 2.418 187 E HA -0.120 4.230 4.350 -0.001 0.000 0.197 187 E C 1.790 178.285 176.600 -0.176 0.000 1.026 187 E CA 0.251 56.547 56.400 -0.173 0.000 0.862 187 E CB -0.132 29.547 29.700 -0.034 0.000 0.799 187 E HN 0.398 nan 8.360 nan 0.000 0.518 188 R N 0.500 120.867 120.500 -0.221 0.000 2.319 188 R HA 0.028 4.368 4.340 -0.001 0.000 0.204 188 R C -0.038 175.802 176.300 -0.766 0.000 0.954 188 R CA 0.316 56.161 56.100 -0.426 0.000 1.066 188 R CB 0.143 30.168 30.300 -0.459 0.000 0.991 188 R HN 0.141 nan 8.270 nan 0.000 0.486 189 H N -2.923 116.085 119.070 -0.104 0.000 2.942 189 H HA 0.141 4.697 4.556 -0.001 0.000 0.316 189 H C -0.111 175.083 175.328 -0.222 0.000 1.323 189 H CA -0.754 55.189 56.048 -0.176 0.000 1.144 189 H CB 1.082 30.701 29.762 -0.239 0.000 1.866 189 H HN -0.095 nan 8.280 nan 0.000 0.545 190 N N -0.331 118.278 118.700 -0.151 0.000 2.631 190 N HA -0.069 4.670 4.740 -0.001 0.000 0.255 190 N C -0.160 175.190 175.510 -0.266 0.000 1.037 190 N CA 0.265 53.224 53.050 -0.153 0.000 0.919 190 N CB 0.824 39.263 38.487 -0.079 0.000 1.708 190 N HN 0.275 nan 8.380 nan 0.000 0.530 191 S N 0.953 116.444 115.700 -0.349 0.000 2.409 191 S HA 0.327 4.797 4.470 -0.001 0.000 0.308 191 S C -1.362 172.932 174.600 -0.510 0.000 1.080 191 S CA -0.483 57.511 58.200 -0.343 0.000 1.081 191 S CB -0.770 62.304 63.200 -0.209 0.000 1.009 191 S HN 0.213 nan 8.310 nan 0.000 0.502 192 Y N 3.230 123.298 120.300 -0.388 0.000 2.326 192 Y HA 0.401 4.951 4.550 -0.001 0.000 0.337 192 Y C 1.016 176.774 175.900 -0.237 0.000 1.023 192 Y CA -0.450 57.470 58.100 -0.300 0.000 1.143 192 Y CB 1.592 39.779 38.460 -0.456 0.000 1.183 192 Y HN 0.421 nan 8.280 nan 0.000 0.485 193 T N 2.274 116.865 114.554 0.062 0.000 2.887 193 T HA 0.429 4.779 4.350 -0.001 0.000 0.288 193 T C -1.329 173.265 174.700 -0.176 0.000 1.021 193 T CA -0.685 61.389 62.100 -0.042 0.000 1.000 193 T CB 1.512 70.334 68.868 -0.077 0.000 1.034 193 T HN 0.710 nan 8.240 nan 0.000 0.467 194 c N 3.019 121.417 118.600 -0.336 0.000 2.346 194 c HA 0.575 5.144 4.570 -0.001 0.000 0.326 194 c C -0.694 173.157 174.090 -0.398 0.000 1.224 194 c CA -0.440 55.479 56.329 -0.683 0.000 1.408 194 c CB -0.472 41.569 42.510 -0.783 0.000 2.089 194 c HN 0.940 nan 8.230 nan 0.000 0.456 195 E N 3.711 123.690 120.200 -0.368 0.000 2.171 195 E HA 0.620 4.969 4.350 -0.001 0.000 0.271 195 E C -0.634 175.843 176.600 -0.206 0.000 0.916 195 E CA -0.347 55.920 56.400 -0.221 0.000 0.774 195 E CB 1.990 31.599 29.700 -0.152 0.000 1.128 195 E HN 0.803 nan 8.360 nan 0.000 0.403 196 A N 2.685 125.410 122.820 -0.157 0.000 2.273 196 A HA 0.451 4.771 4.320 -0.001 0.000 0.315 196 A C -0.403 177.127 177.584 -0.090 0.000 1.256 196 A CA -0.604 51.347 52.037 -0.143 0.000 0.851 196 A CB 0.840 19.744 19.000 -0.161 0.000 1.172 196 A HN 0.479 nan 8.150 nan 0.000 0.508 197 T N 2.686 117.199 114.554 -0.067 0.000 2.756 197 T HA 0.512 4.861 4.350 -0.001 0.000 0.290 197 T C -0.672 174.036 174.700 0.013 0.000 0.985 197 T CA 0.129 62.212 62.100 -0.027 0.000 0.955 197 T CB 0.263 69.115 68.868 -0.027 0.000 0.930 197 T HN 0.760 nan 8.240 nan 0.000 0.451 198 H N 1.425 120.435 119.070 -0.099 0.000 2.821 198 H HA 0.382 4.937 4.556 -0.001 0.000 0.373 198 H C 1.082 176.382 175.328 -0.048 0.000 1.165 198 H CA -1.129 54.858 56.048 -0.102 0.000 1.154 198 H CB 1.490 31.164 29.762 -0.147 0.000 1.765 198 H HN 0.481 nan 8.280 nan 0.000 0.549 199 K N 0.266 120.335 120.400 -0.552 0.000 2.442 199 K HA -0.114 4.205 4.320 -0.001 0.000 0.198 199 K C 0.903 177.407 176.600 -0.161 0.000 1.044 199 K CA 1.673 57.772 56.287 -0.313 0.000 0.948 199 K CB -0.173 32.133 32.500 -0.324 0.000 0.762 199 K HN 0.591 nan 8.250 nan 0.000 0.472 200 T N -2.235 112.274 114.554 -0.075 0.000 3.098 200 T HA -0.021 4.329 4.350 -0.001 0.000 0.266 200 T C 0.635 175.368 174.700 0.056 0.000 1.145 200 T CA 0.311 62.461 62.100 0.084 0.000 1.092 200 T CB -0.004 69.014 68.868 0.251 0.000 0.908 200 T HN 0.225 nan 8.240 nan 0.000 0.526 201 S N -1.220 114.496 115.700 0.028 0.000 2.558 201 S HA 0.374 4.844 4.470 -0.001 0.000 0.277 201 S C 0.494 175.094 174.600 0.000 0.000 1.143 201 S CA -0.375 57.836 58.200 0.018 0.000 0.865 201 S CB 1.122 64.340 63.200 0.029 0.000 1.102 201 S HN 0.146 nan 8.310 nan 0.000 0.454 202 T N 1.878 116.430 114.554 -0.004 0.000 3.043 202 T HA 0.132 4.482 4.350 -0.001 0.000 0.263 202 T C 0.647 175.340 174.700 -0.010 0.000 1.094 202 T CA 0.548 62.642 62.100 -0.011 0.000 1.127 202 T CB -0.107 68.755 68.868 -0.010 0.000 0.905 202 T HN 0.482 nan 8.240 nan 0.000 0.490 203 S N 3.677 119.373 115.700 -0.006 0.000 2.474 203 S HA 0.296 4.765 4.470 -0.001 0.000 0.276 203 S C -2.320 172.273 174.600 -0.012 0.000 1.227 203 S CA -1.090 57.104 58.200 -0.010 0.000 1.050 203 S CB 0.681 63.878 63.200 -0.006 0.000 0.939 203 S HN 0.274 nan 8.310 nan 0.000 0.490 204 P HA 0.277 nan 4.420 nan 0.000 0.287 204 P C -0.424 176.850 177.300 -0.044 0.000 1.307 204 P CA -0.411 62.669 63.100 -0.035 0.000 0.777 204 P CB 0.317 31.989 31.700 -0.045 0.000 0.883 205 I N 3.568 124.111 120.570 -0.044 0.000 2.828 205 I HA -0.029 4.141 4.170 -0.001 0.000 0.292 205 I C 0.525 176.598 176.117 -0.073 0.000 1.206 205 I CA 0.475 61.746 61.300 -0.049 0.000 1.420 205 I CB 0.162 38.133 38.000 -0.048 0.000 1.368 205 I HN 0.090 nan 8.210 nan 0.000 0.556 206 V N 7.219 127.094 119.914 -0.065 0.000 2.495 206 V HA 0.479 4.599 4.120 -0.001 0.000 0.298 206 V C -0.103 175.948 176.094 -0.071 0.000 1.031 206 V CA -0.655 61.596 62.300 -0.081 0.000 0.871 206 V CB 1.900 33.682 31.823 -0.069 0.000 0.988 206 V HN 0.582 nan 8.190 nan 0.000 0.432 207 K N 2.366 122.713 120.400 -0.089 0.000 2.469 207 K HA 0.884 5.204 4.320 -0.001 0.000 0.254 207 K C -0.794 175.780 176.600 -0.043 0.000 0.939 207 K CA -0.371 55.879 56.287 -0.062 0.000 0.812 207 K CB 2.424 34.877 32.500 -0.077 0.000 1.301 207 K HN 0.980 nan 8.250 nan 0.000 0.433 208 S N 0.327 116.039 115.700 0.020 0.000 2.636 208 S HA 0.805 5.275 4.470 -0.001 0.000 0.266 208 S C -1.438 173.267 174.600 0.176 0.000 1.147 208 S CA -1.127 57.108 58.200 0.058 0.000 0.815 208 S CB 0.762 63.938 63.200 -0.042 0.000 1.119 208 S HN 0.557 nan 8.310 nan 0.000 0.470 209 F N -1.199 118.803 119.950 0.087 0.000 2.745 209 F HA 0.837 5.364 4.527 -0.001 0.000 0.316 209 F C -1.698 174.184 175.800 0.136 0.000 1.155 209 F CA -0.971 57.081 58.000 0.087 0.000 0.937 209 F CB 1.112 40.161 39.000 0.082 0.000 1.361 209 F HN 0.614 nan 8.300 nan 0.000 0.472 210 N N 0.687 119.560 118.700 0.289 0.000 2.260 210 N HA 0.312 5.052 4.740 -0.001 0.000 0.293 210 N C -0.432 175.261 175.510 0.305 0.000 1.058 210 N CA -0.834 52.316 53.050 0.166 0.000 0.824 210 N CB 2.506 41.035 38.487 0.069 0.000 1.551 210 N HN 0.675 nan 8.380 nan 0.000 0.475 211 R N 0.557 121.217 120.500 0.267 0.000 2.397 211 R HA 0.003 4.343 4.340 -0.001 0.000 0.213 211 R C 0.893 177.274 176.300 0.135 0.000 1.102 211 R CA 0.969 57.208 56.100 0.232 0.000 1.040 211 R CB -0.304 30.073 30.300 0.129 0.000 0.844 211 R HN 0.577 nan 8.270 nan 0.000 0.478 212 N N -0.196 118.571 118.700 0.111 0.000 2.432 212 N HA -0.021 4.718 4.740 -0.001 0.000 0.174 212 N C -0.222 175.332 175.510 0.074 0.000 1.037 212 N CA -0.017 53.076 53.050 0.071 0.000 0.892 212 N CB 0.471 38.985 38.487 0.045 0.000 1.049 212 N HN 0.114 nan 8.380 nan 0.000 0.442 213 E N 0.000 120.260 120.200 0.099 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.451 56.400 0.086 0.000 0.976 213 E CB 0.000 29.738 29.700 0.063 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440